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[ CAS No. 697-82-5 ] {[proInfo.proName]}

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Chemical Structure| 697-82-5
Chemical Structure| 697-82-5
Structure of 697-82-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 697-82-5 ]

CAS No. :697-82-5 MDL No. :MFCD00002228
Formula : C9H12O Boiling Point : -
Linear Structure Formula :(CH3)3C6H2OH InChI Key :OGRAOKJKVGDSFR-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :12769
Synonyms :
Isopseudocumenol

Calculated chemistry of [ 697-82-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.36
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.214 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.25 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.152 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 697-82-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:2430
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 697-82-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 697-82-5 ]

[ 697-82-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 697-82-5 ]
  • [ 77-78-1 ]
  • [ 20469-61-8 ]
  • 2
  • [ 79-21-0 ]
  • [ 697-82-5 ]
  • [ 935-92-2 ]
  • [ 700-13-0 ]
  • [ 13038-87-4 ]
  • [ 20469-61-8 ]
  • [ 34649-27-9 ]
  • 5-acetoxy-2,4-dihydroxy-2,4,5-trimethyl-3,6-lacto-1-hexanoic acid [ No CAS ]
  • 3
  • [ 697-82-5 ]
  • [ 64-19-7 ]
  • [ 935-92-2 ]
  • [ 13038-87-4 ]
  • [ 20469-61-8 ]
  • [ 34649-27-9 ]
  • 1-acetoxy-4-methoxy-2,3,5-trimethylbenzene [ No CAS ]
  • [ 109576-73-0 ]
  • 4
  • [ 697-82-5 ]
  • [ 74-88-4 ]
  • [ 20469-61-8 ]
YieldReaction ConditionsOperation in experiment
48% General procedure: To a solution of the respective phenol derivative (23f-k, 15.0 mg, 0.11 mmol, 1 equiv) in dry DMF (2.2 mL), K2CO3 (15.2 mg, 0.11 mmol, 1 equiv) was added and the mixture was stirred at room temperature for 30 min. Methyl iodide (31 mg, 0.22 mmol, 2 equiv) was added and the reaction mixture was stirred at room temperature overnight. The reaction was quenched by addition of water and the aqueous phase was extracted three times with EtOAc. The combined organic layers were dried over MgSO4 and the solvent was removed under reduced pressure. The crude product was purified by column chromatography on silica gel (cyclohexane/ethyl acetate 20:1).The pure products were obtained as pale yellow liquids.
In water; dimethyl sulfoxide; (1) Synthesis of 2,3,5-trimethylanisole In 100 ml of DMSO were dissolved 10 g of 2,3,5-trimethylphenol and 10.4 ml of methyl iodide. Under ice-cooling, 5.6 g of 60% sodium hydride in oil was added, and the mixture was stirred at room temperature for 10 hours. After addition of water, the extraction with ether was carried out. The ether layer was washed with water and dried over anhydrous sodium sulfate. Removal of the solvent by distillation leaves the oily substance. Yield 12.9 g (quantitative)
In water; dimethyl sulfoxide; (1) Synthesis of 2,3,5-trimethylanisole In 100 ml of dimethyl sulfoxide were dissolved 10 g of 2,3,5-trimethylphenol and 10.4 ml of methyl iodide and the solution was ice-cooled. To this solution was added 5.6 g of 60% oily sodium hydride and the mixture was stirred for 10 hours. Water was added and the resulting mixture was extracted with ether. The ether layer was washed with water and dried over anhydrous sodium sulfate. The solvent was then distilled off to give an oily substance. Yield 12.9 g (quantitative).
  • 6
  • [ 697-82-5 ]
  • phytyl bromide (1-bromo-3,7,11,15-tetramethyl-hexadec-2-ene [ No CAS ]
  • [ 80745-10-4 ]
  • 7
  • 3-N sodium hydroxide [ No CAS ]
  • [ 20469-61-8 ]
  • [ 697-82-5 ]
  • [ 74-88-4 ]
  • [ 54344-92-2 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; sodium acetate; trichlorophosphate; In N-methyl-acetamide; ethanol; water; benzene; EXAMPLE 1 The following procedure is illustrative of the synthesis of compounds represented by formula I. A total of 500 g of 2,3,5-trimethylphenol were introduced into 1840 ml of ethanol and 184 ml of water and treated with 240 g of potassium hydroxide with gentle stirring. 626 Grams of methyl iodide were added to the resulting clear solution at 0-5 over a period of 30-45 minutes. The mixture was stirred for 2 hours at room temperature, subsequently stirred under reflex conditions at 60 for 12 hours, then treated with 5 liters of water and thoroughly extracted with a total of 6 liters of ether. The extract was washed first with 3 liters of 3-N sodium hydroxide, then twice with 1 liter portions of water, dried over sodium sulfate and evaporated under reduced pressure. The residual <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong> boiled at 88-90 /10 Torr after rectification. 184 Grams of phosphorus oxychloride were added dropwise over 20-30 minutes to 87.1 g of dimethylformamide while at 10-20 with stirring. As the addition neared completion the temperature rose to 25. 150 Grams of <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong> were added over 20 minutes while cooling at 10-20. The mixture was slowly heated up to a maximum of 115, stirred at 100 for 6 hours in order to complete the reaction, cooled, poured into 2 kg of ice/water (1:1) and, after the addition of 1500 ml of benzene, treated with 500 g of sodium acetate. The water phase which formed was separated after stirring for 1 hour and again extracted with 1000 ml of benzene. The combined benzene extracts were washed successively with 480 ml of 1.5-N hydrochloric acid and 500 ml of water, dried over sodium sulfate and filtered over 20 g of decolorizing carbon. The filtrate was evaporated under reduced pressure. The residual 2,3,6-trimethyl-p-anisaldehyde melted at 65-66 after recrystallization from hexane.
  • 8
  • [ 697-82-5 ]
  • [ 616-38-6 ]
  • [ 20469-61-8 ]
YieldReaction ConditionsOperation in experiment
99% With dimanganese decacarbonyl; at 180℃; for 1h; General procedure: General procedure for the alkylation of phenols with dimethyl carbonate. A 17-mL stainless steel high-pressure micro reactor was charged with 3 mmol of Mn2(CO)10, W(CO)6, or Co2(CO)8, 100 mmol of the corresponding phenol, and 300 mmol of dimethyl carbonate, and the reactor was hermetically closed and heated for 1 h at 180C. The reactor was then cooled to room temperature and opened, and the mixture was filtered through a layer of alumina. Unreacted dimethyl carbonate was distilled off, and the residue was distilled under atmospheric or reduced pressure or recrystallized from ethanol. 1-Methoxy-2,3,5-trimethylbenzene. Yield 99%, bp 84.5-85C (7 mm). 13C NMR spectrum, deltaC, ppm: 11.60, 20.03, 21.38 (CH3); 110.52 (C6), 119.95 (C2), 124.92 (C4), 137.32 (C3), 137.54 (C5), 157.43 (C1). Found, %: C 79.87; H 9.35. C10H14O. Calculated, %: C 79.96; H 9.39.
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